1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

C19H26N6O2 — CID 167810938

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 167810938) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
• PubChem CID: 167810938
• Molecular Formula: C19H26N6O2
• Molecular Weight: 370.46 g/mol
• Exact Mass: 370.21
• IUPAC Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
• SMILES: COc1ccccc1N1CCC(CNC(=O)NCc2nnc3n2CCC3)C1
• InChI: InChI=1S/C19H26N6O2/c1-27-16-6-3-2-5-15(16)24-10-8-14(13-24)11-20-19(26)21-12-18-23-22-17-7-4-9-25(17)18/h2-3,5-6,14H,4,7-13H2,1H3,(H2,20,21,26)
• InChIKey: YVMVPZNMIOJDFY-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.46
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?

The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (CID 167810938) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.

What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?

The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is COc1ccccc1N1CCC(CNC(=O)NCc2nnc3n2CCC3)C1.

What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?

The InChIKey is YVMVPZNMIOJDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-27-16-6-3-2-5-15(16)24-10-8-14(13-24)11-20-19(26)21-12-18-23-22-17-7-4-9-25(17)18/h2-3,5-6,14H,4,7-13H2,1H3,(H2,20,21,26).

What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 370.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 167810938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).